(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol

C27H34FN5O4 — CID 118881465

IUPAC(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCCCO4)C3)n2)c1
InChIInChI=1S/C27H34FN5O4/c1-16-24(23-17(2)32-37-18(23)3)30-25(31-26(16)33-14-27(15-33)9-5-6-10-36-27)21-11-20(7-8-22(21)28)35-13-19(34)12-29-4/h7-8,11,19,29,34H,5-6,9-10,12-15H2,1-4H3/t19-/m1/s1
InChIKeyPGACDIKJBQWTEK-LJQANCHMSA-N
MW511.60 g/mol
LogP3.58
Rot. Bonds8

About (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881465) has the molecular formula C27H34FN5O4 and a molecular weight of 511.60 g/mol. Its IUPAC name is (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881465
Molecular FormulaC27H34FN5O4
Molecular Weight511.60 g/mol
Exact Mass511.26
IUPAC Name(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCCCO4)C3)n2)c1
InChIInChI=1S/C27H34FN5O4/c1-16-24(23-17(2)32-37-18(23)3)30-25(31-26(16)33-14-27(15-33)9-5-6-10-36-27)21-11-20(7-8-22(21)28)35-13-19(34)12-29-4/h7-8,11,19,29,34H,5-6,9-10,12-15H2,1-4H3/t19-/m1/s1
InChIKeyPGACDIKJBQWTEK-LJQANCHMSA-N
XLogP3.58
TPSA105.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (CID 118881465) is (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCCCO4)C3)n2)c1.
What is the InChIKey of (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is PGACDIKJBQWTEK-LJQANCHMSA-N. The full InChI is InChI=1S/C27H34FN5O4/c1-16-24(23-17(2)32-37-18(23)3)30-25(31-26(16)33-14-27(15-33)9-5-6-10-36-27)21-11-20(7-8-22(21)28)35-13-19(34)12-29-4/h7-8,11,19,29,34H,5-6,9-10,12-15H2,1-4H3/t19-/m1/s1.
What are the key properties of (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 511.60 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).